methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

C20H22N2O5 — CID 46906267

IUPACmethyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3c(O)cccc3[C@]23CC[N+]2([O-])C[C@H](C(C)=O)[C@H]1CC32
InChIInChI=1S/C20H22N2O5/c1-10(23)12-9-22(26)7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)27-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12-,15?,20+,22?/m1/s1
InChIKeyIHIQBVVJOJVAEQ-QKPZGRBASA-N
MW370.41 g/mol
LogP1.81
Rot. Bonds2

About methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (PubChem CID 46906267) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID46906267
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3c(O)cccc3[C@]23CC[N+]2([O-])C[C@H](C(C)=O)[C@H]1CC32
InChIInChI=1S/C20H22N2O5/c1-10(23)12-9-22(26)7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)27-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12-,15?,20+,22?/m1/s1
InChIKeyIHIQBVVJOJVAEQ-QKPZGRBASA-N
XLogP1.81
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (CID 46906267) is methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate is COC(=O)C1=C2Nc3c(O)cccc3[C@]23CC[N+]2([O-])C[C@H](C(C)=O)[C@H]1CC32.
What is the InChIKey of methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The InChIKey is IHIQBVVJOJVAEQ-QKPZGRBASA-N. The full InChI is InChI=1S/C20H22N2O5/c1-10(23)12-9-22(26)7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)27-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12-,15?,20+,22?/m1/s1.
What are the key properties of methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate is sourced from PubChem (CID 46906267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).